# Demonstrate MLIAP interface to ChemSNAP potential

# Initialize simulation

variable nsteps index 100
variable nrep equal 4
variable a equal 5.83
units           metal

# generate the box and atom positions using a FCC lattice

variable nx equal ${nrep}
variable ny equal ${nrep}
variable nz equal ${nrep}

boundary        p p p

lattice         diamond $a
region          box block 0 ${nx} 0 ${ny} 0 ${nz}
create_box      2 box
create_atoms    1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2

mass 1 114.76
mass 2 30.98

# choose potential

include InP_JCPA2020.mliap

# Setup output

thermo          10
thermo_modify norm yes

# Set up NVE run

timestep 0.5e-3
neighbor 1.0 bin
neigh_modify once no every 1 delay 0 check yes

# Run MD

velocity all create 300.0 4928459 loop geom
fix 1 all nve
run             ${nsteps}

